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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:20:50 UTC

Update Date

2021-09-26 23:11:31 UTC

HMDB ID

HMDB0256087

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Palmitoyl Ara-C

Description

N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-1,4-dihydropyrimidin-4-ylidene}hexadecanamide belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-1,4-dihydropyrimidin-4-ylidene}hexadecanamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Palmitoyl ara-c is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Palmitoyl Ara-C is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112118212D          

 34 35  0  0  0  0            999 V2000
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5014  -10.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
M  END

HMDB0256087
     RDKit          3D
Palmitoyl Ara-C
 77 78  0  0  0  0  0  0  0  0999 V2000
    9.1884   -3.1803   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112118212D          

 34 35  0  0  0  0            999 V2000
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256087

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(30)26-20-16-17-28(25(33)27-20)24-23(32)22(31)19(18-29)34-24/h16-17,19,22-24,29,31-32H,2-15,18H2,1H3,(H,26,27,30,33)

> <INCHI_KEY>
XEFNBUBDJCJOGM-UHFFFAOYSA-N

> <FORMULA>
C25H43N3O6

> <MOLECULAR_WEIGHT>
481.634

> <EXACT_MASS>
481.315186117

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.666750953198644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}hexadecanamide

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
3.6138528466666653

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.571367382293918

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.153342085275971

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7982184676531765

> <JCHEM_POLAR_SURFACE_AREA>
131.69

> <JCHEM_REFRACTIVITY>
128.42849999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl}hexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256087
     RDKit          3D
Palmitoyl Ara-C
 77 78  0  0  0  0  0  0  0  0999 V2000
    9.1884   -3.1803   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0538   -1.7664   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1773   -1.8647   -2.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032   -0.5103   -2.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228    0.5660   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814    0.5438   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520   -0.4479   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828   -0.1756    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    1.1623    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    1.4029    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.3990    2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    0.6014    2.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    1.9450    3.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    2.2062    3.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    2.1332    2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    3.1131    1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    3.9314    1.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    3.1764    0.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    2.3335    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139    2.4483   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408    1.6309   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0329    0.7355   -0.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2029   -0.0991   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0170   -1.4111   -0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7811   -2.2276   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5887   -3.2301   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3219   -4.0021   -0.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5994   -1.3658   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -0.9281   -1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6848   -0.1340   -1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5949   -0.4637   -2.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359    0.6226    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -0.2299    1.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    1.4083    0.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549   -3.8913   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2226   -3.4783    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9563   -3.2295    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0451   -1.3595   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195   -1.1297   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8036   -2.5139   -2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865   -2.4148   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0756   -0.1837   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5794   -0.5964   -3.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5228    1.5177   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2012    0.8093   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381    1.5665   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.6209   -2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815   -0.3379    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692   -1.5030   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -0.3564   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652   -0.9408    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451    1.3533    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    2.0019   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    2.4504    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    1.4372    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    0.4258    2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -0.6124    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.4666    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -0.2133    3.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    2.7441    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    1.9302    4.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    3.2105    3.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    1.4806    4.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    2.3429    2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    1.0953    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5106    3.8839   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805    3.1782   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3277    1.7808   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0465    0.3116    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -2.8063   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1791   -2.7762    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8578   -3.9171    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1109   -3.5535   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8037   -1.8093   -2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6207   -0.9699   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2176    0.7629   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9589   -0.8437   -3.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 22 32  1  0
 32 33  2  0
 32 34  1  0
 34 19  2  0
 30 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 18 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      28.007 -20.790   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      29.341 -18.480   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      32.008 -18.480   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      34.676 -18.480   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      33.342 -20.790   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.083 -20.934   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.113 -22.078   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.343 -23.412   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      34.837 -23.092   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      36.969 -24.819   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      38.501 -24.980   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      38.645 -21.917   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      36.403 -19.427   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   19                                                       
CONECT   26   23   27   30                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   26                                                       
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   28                                                            
CONECT   34   27                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

COMPND    HMDB0256087
HETATM    1  C1  UNL     1       9.188  -3.180  -0.185  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.054  -1.766  -0.765  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.177  -1.865  -2.011  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.003  -0.510  -2.634  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.423   0.566  -1.841  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.081   0.544  -1.277  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.652  -0.448  -0.293  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.183  -0.176   0.084  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.960   1.162   0.682  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.500   1.403   1.055  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.031   0.399   2.056  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.593   0.601   2.453  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.412   1.945   3.064  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.012   2.206   3.496  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.012   2.133   2.370  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.781   3.113   1.301  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.815   3.931   1.295  1.00  0.00           O  
HETATM   18  N1  UNL     1      -2.669   3.176   0.199  1.00  0.00           N  
HETATM   19  C17 UNL     1      -3.792   2.333   0.087  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.614   2.448  -1.027  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.741   1.631  -1.170  1.00  0.00           C  
HETATM   22  N2  UNL     1      -6.033   0.735  -0.236  1.00  0.00           N  
HETATM   23  C20 UNL     1      -7.203  -0.099  -0.402  1.00  0.00           C  
HETATM   24  O2  UNL     1      -7.017  -1.411  -0.015  1.00  0.00           O  
HETATM   25  C21 UNL     1      -7.781  -2.228  -0.816  1.00  0.00           C  
HETATM   26  C22 UNL     1      -8.589  -3.230  -0.057  1.00  0.00           C  
HETATM   27  O3  UNL     1      -9.322  -4.002  -0.928  1.00  0.00           O  
HETATM   28  C23 UNL     1      -8.599  -1.366  -1.744  1.00  0.00           C  
HETATM   29  O4  UNL     1      -9.750  -0.928  -1.082  1.00  0.00           O  
HETATM   30  C24 UNL     1      -7.685  -0.134  -1.837  1.00  0.00           C  
HETATM   31  O5  UNL     1      -6.595  -0.464  -2.642  1.00  0.00           O  
HETATM   32  C25 UNL     1      -5.236   0.623   0.846  1.00  0.00           C  
HETATM   33  O6  UNL     1      -5.524  -0.230   1.723  1.00  0.00           O  
HETATM   34  N3  UNL     1      -4.155   1.408   0.981  1.00  0.00           N  
HETATM   35  H1  UNL     1       9.355  -3.891  -1.024  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.223  -3.478   0.300  1.00  0.00           H  
HETATM   37  H3  UNL     1       9.956  -3.230   0.598  1.00  0.00           H  
HETATM   38  H4  UNL     1      10.045  -1.359  -0.977  1.00  0.00           H  
HETATM   39  H5  UNL     1       8.519  -1.130  -0.025  1.00  0.00           H  
HETATM   40  H6  UNL     1       8.804  -2.514  -2.705  1.00  0.00           H  
HETATM   41  H7  UNL     1       7.286  -2.415  -1.758  1.00  0.00           H  
HETATM   42  H8  UNL     1       9.076  -0.184  -2.870  1.00  0.00           H  
HETATM   43  H9  UNL     1       7.579  -0.596  -3.674  1.00  0.00           H  
HETATM   44  H10 UNL     1       7.523   1.518  -2.477  1.00  0.00           H  
HETATM   45  H11 UNL     1       8.201   0.809  -1.026  1.00  0.00           H  
HETATM   46  H12 UNL     1       5.938   1.567  -0.778  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.312   0.621  -2.116  1.00  0.00           H  
HETATM   48  H14 UNL     1       6.182  -0.338   0.705  1.00  0.00           H  
HETATM   49  H15 UNL     1       5.669  -1.503  -0.541  1.00  0.00           H  
HETATM   50  H16 UNL     1       3.553  -0.356  -0.808  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.965  -0.941   0.876  1.00  0.00           H  
HETATM   52  H18 UNL     1       4.545   1.353   1.599  1.00  0.00           H  
HETATM   53  H19 UNL     1       4.189   2.002  -0.034  1.00  0.00           H  
HETATM   54  H20 UNL     1       2.500   2.450   1.470  1.00  0.00           H  
HETATM   55  H21 UNL     1       1.902   1.437   0.142  1.00  0.00           H  
HETATM   56  H22 UNL     1       2.709   0.426   2.934  1.00  0.00           H  
HETATM   57  H23 UNL     1       2.132  -0.612   1.570  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.008   0.467   1.512  1.00  0.00           H  
HETATM   59  H25 UNL     1       0.339  -0.213   3.163  1.00  0.00           H  
HETATM   60  H26 UNL     1       0.783   2.744   2.430  1.00  0.00           H  
HETATM   61  H27 UNL     1       1.002   1.930   4.031  1.00  0.00           H  
HETATM   62  H28 UNL     1      -1.115   3.211   3.952  1.00  0.00           H  
HETATM   63  H29 UNL     1      -1.343   1.481   4.267  1.00  0.00           H  
HETATM   64  H30 UNL     1      -3.001   2.343   2.827  1.00  0.00           H  
HETATM   65  H31 UNL     1      -2.070   1.095   1.954  1.00  0.00           H  
HETATM   66  H32 UNL     1      -2.511   3.884  -0.586  1.00  0.00           H  
HETATM   67  H33 UNL     1      -4.380   3.178  -1.794  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.328   1.781  -2.061  1.00  0.00           H  
HETATM   69  H35 UNL     1      -8.046   0.312   0.210  1.00  0.00           H  
HETATM   70  H36 UNL     1      -7.069  -2.806  -1.471  1.00  0.00           H  
HETATM   71  H37 UNL     1      -9.179  -2.776   0.760  1.00  0.00           H  
HETATM   72  H38 UNL     1      -7.858  -3.917   0.448  1.00  0.00           H  
HETATM   73  H39 UNL     1     -10.111  -3.553  -1.306  1.00  0.00           H  
HETATM   74  H40 UNL     1      -8.804  -1.809  -2.716  1.00  0.00           H  
HETATM   75  H41 UNL     1      -9.621  -0.970  -0.100  1.00  0.00           H  
HETATM   76  H42 UNL     1      -8.218   0.763  -2.144  1.00  0.00           H  
HETATM   77  H43 UNL     1      -6.959  -0.844  -3.483  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9   50   51
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   15   62   63
CONECT   15   16   64   65
CONECT   16   17   17   18
CONECT   18   19   66
CONECT   19   20   34   34
CONECT   20   21   21   67
CONECT   21   22   68
CONECT   22   23   32
CONECT   23   24   30   69
CONECT   24   25
CONECT   25   26   28   70
CONECT   26   27   71   72
CONECT   27   73
CONECT   28   29   30   74
CONECT   29   75
CONECT   30   31   76
CONECT   31   77
CONECT   32   33   33   34
END

HMDB0256087
     RDKit          3D
Palmitoyl Ara-C
 77 78  0  0  0  0  0  0  0  0999 V2000
    9.1884   -3.1803   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0538   -1.7664   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1773   -1.8647   -2.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032   -0.5103   -2.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228    0.5660   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814    0.5438   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520   -0.4479   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828   -0.1756    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    1.1623    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    1.4029    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.3990    2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    0.6014    2.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    1.9450    3.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    2.2062    3.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    2.1332    2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    3.1131    1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    3.9314    1.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    3.1764    0.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    2.3335    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139    2.4483   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408    1.6309   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0329    0.7355   -0.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2029   -0.0991   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0170   -1.4111   -0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7811   -2.2276   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5887   -3.2301   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3219   -4.0021   -0.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5994   -1.3658   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -0.9281   -1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6848   -0.1340   -1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5949   -0.4637   -2.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359    0.6226    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -0.2299    1.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    1.4083    0.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549   -3.8913   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2226   -3.4783    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9563   -3.2295    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0451   -1.3595   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195   -1.1297   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8036   -2.5139   -2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865   -2.4148   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0756   -0.1837   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5794   -0.5964   -3.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5228    1.5177   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2012    0.8093   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381    1.5665   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.6209   -2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815   -0.3379    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692   -1.5030   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -0.3564   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652   -0.9408    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451    1.3533    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    2.0019   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    2.4504    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    1.4372    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    0.4258    2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -0.6124    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.4666    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -0.2133    3.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    2.7441    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    1.9302    4.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    3.2105    3.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    1.4806    4.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    2.3429    2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    1.0953    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5106    3.8839   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805    3.1782   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3277    1.7808   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0465    0.3116    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -2.8063   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1791   -2.7762    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8578   -3.9171    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1109   -3.5535   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8037   -1.8093   -2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6207   -0.9699   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2176    0.7629   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9589   -0.8437   -3.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 22 32  1  0
 32 33  2  0
 32 34  1  0
 34 19  2  0
 30 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 18 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N(4)-Palmitoyl-ara-C	MeSH
N(4)-Palmitoyl cytarabine	MeSH

Chemical Formula

C₂₅H₄₃N₃O₆

Average Molecular Weight

481.634

Monoisotopic Molecular Weight

481.315186117

IUPAC Name

N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}hexadecanamide

Traditional Name

N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl}hexadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C25H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(30)26-20-16-17-28(25(33)27-20)24-23(32)22(31)19(18-29)34-24/h16-17,19,22-24,29,31-32H,2-15,18H2,1H3,(H,26,27,30,33)

InChI Key

XEFNBUBDJCJOGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Not Available

Direct Parent

Pyrimidine nucleosides

Alternative Parents

Substituents

Pyrimidine nucleoside
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
N-arylamide
Pyrimidone
Fatty amide
Hydropyrimidine
Monosaccharide
Pyrimidine
Imidolactam
Fatty acyl
Tetrahydrofuran
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organic oxide
Primary alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.47	ALOGPS
logP	3.61	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.15	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	131.69 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	128.43 m³·mol⁻¹	ChemAxon
Polarizability	56.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	221.985	30932474
DeepCCS	[M-H]-	219.529	30932474
DeepCCS	[M-2H]-	254.097	30932474
DeepCCS	[M+Na]+	230.389	30932474
AllCCS	[M+H]+	223.8	32859911
AllCCS	[M+H-H2O]+	222.2	32859911
AllCCS	[M+NH4]+	225.3	32859911
AllCCS	[M+Na]+	225.7	32859911
AllCCS	[M-H]-	216.6	32859911
AllCCS	[M+Na-2H]-	218.7	32859911
AllCCS	[M+HCOO]-	221.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Palmitoyl Ara-C	CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O	4724.5	Standard polar	33892256
Palmitoyl Ara-C	CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O	3327.6	Standard non polar	33892256
Palmitoyl Ara-C	CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O	4120.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Palmitoyl Ara-C,4TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	3761.6	Semi standard non polar	33892256
Palmitoyl Ara-C,4TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	3754.0	Standard non polar	33892256
Palmitoyl Ara-C,4TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	4205.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0229-9111400000-a6d024ceba685e3a62f1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl Ara-C GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

281145

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

317641

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Palmitoyl Ara-C (HMDB0256087)

MOL for HMDB0256087 (Palmitoyl Ara-C)

3D MOL for HMDB0256087 (Palmitoyl Ara-C)

3D SDF for HMDB0256087 (Palmitoyl Ara-C)

3D-SDF for HMDB0256087 (Palmitoyl Ara-C)

PDB for HMDB0256087 (Palmitoyl Ara-C)

3D PDB for HMDB0256087 (Palmitoyl Ara-C)

SMILES for HMDB0256087 (Palmitoyl Ara-C)

INCHI for HMDB0256087 (Palmitoyl Ara-C)

Structure for HMDB0256087 (Palmitoyl Ara-C)

3D Structure for HMDB0256087 (Palmitoyl Ara-C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra